MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

SIAL-ZINC04544587

MMsINC code: MMs03921839

Type: Ionized
Formula: C₂₂H₃₂N₃O₅-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)C(NC=O)CCCC)CC(C)C

InChI:

InChI=1/C22H33N3O5/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/p-1/t17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5008 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.20903	SlogP: 0.29947	Reactive groups: 0

Topological Properties
Globularity: 0.166808	Sterimol/B1: 2.40406	Sterimol/B2: 5.90579	Sterimol/B3: 7.16732
Sterimol/B4: 7.39973	Sterimol/L: 16.9987

Surface and Volume Properties
Accessible surface: 719.305	Positive charged surface: 471.235	Negative charged surface: 248.07	Volume: 419.5
Hydrophobic surface: 478.47	Hydrophilic surface: 240.835

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03921838
SIAL-ZINC04544587